GENERAL INFO

Title: 000069687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -534.670469059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1199 -4.8804 -0.8209 5.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7516 -63.0631 -65.6124 -0.4130 -0.8340 2.0269

JOB |

Energies

Energy Value Units
SCF Done: -534.670483925 Eh
Zero-point correction 0.142466 Eh
Thermal correction to Energy 0.152138 Eh
Thermal correction to Enthalpy 0.153082 Eh
Thermal correction to Gibbs Free Energy 0.107792 Eh
Sum of electronic and zero-point Energies -534.528018 Eh
Sum of electronic and thermal Energies -534.518346 Eh
Sum of electronic and thermal Enthalpies -534.517402 Eh
Sum of electronic and thermal Free Energies -534.562692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1397 4.9404 0.0053 5.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3748 -60.8299 -66.4524 0.1002 0.0117 -0.0085

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